RDKit
Open-source cheminformatics and machine learning.
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Embedder.h File Reference
#include <map>
#include <Geometry/point.h>
#include <GraphMol/ROMol.h>

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Namespaces

 RDKit
 Includes a bunch of functionality for handling Atom and Bond queries.
 
 RDKit::DGeomHelpers
 

Functions

int RDKit::DGeomHelpers::EmbedMolecule (ROMol &mol, unsigned int maxIterations=0, int seed=-1, bool clearConfs=true, bool useRandomCoords=false, double boxSizeMult=2.0, bool randNegEig=true, unsigned int numZeroFail=1, const std::map< int, RDGeom::Point3D > *coordMap=0, double optimizerForceTol=1e-3, bool ignoreSmoothingFailures=false, double basinThresh=5.0)
 Compute an embedding (in 3D) for the specified molecule using Distance Geometry. More...
 
INT_VECT RDKit::DGeomHelpers::EmbedMultipleConfs (ROMol &mol, unsigned int numConfs=10, unsigned int maxIterations=30, int seed=-1, bool clearConfs=true, bool useRandomCoords=false, double boxSizeMult=2.0, bool randNegEig=true, unsigned int numZeroFail=1, double pruneRmsThresh=-1.0, const std::map< int, RDGeom::Point3D > *coordMap=0, double optimizerForceTol=1e-3, bool ignoreSmoothingFailures=false, double basinThresh=5.0)